. Author manuscript; available in PMC: 2019 Mar 26.

Published in final edited form as: J Am Chem Soc. 2018 Sep 27;140(40):12798–12807. doi: 10.1021/jacs.8b05686

Table 3.

Experimental and DFT-Predicted 1’−¹³C HFI for 1-N Alkyl Imidazole Radicals

molecule	model	a_i ¹³C (MHz)
BzaF radical		[0.09, 1.91, 2.58]
1-N-methyl-Im	F	[−0.08, −0.40, −1.47]
1-N-methyl-5-amino-Im	G	[0.51, 1.09, 1.85]
1-N-formyl-5-ammonium-Im	P	[0.46, 1.30, 1.85]
1-N-methanol-5-amino-Im	L	[0.74, 0.34, 1.54]
1-N-acetyl-5-amino-Im (ϕ = 0°)	U	[0.40, 1.32, 1.63]
1-N-(β-hydroxylpropan-α-al)-5-amino-Im (ϕ = 0°)	N	[0.85, 1.64, 2.61]
1-N-glycolaldehyde-5-amino-Im (ϕ = 0°)	M	[0.83, 1.62, 2.56]